tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H22FNO2S — CID 139530024

IUPACtert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C20H22FNO2S/c1-20(2,3)24-19(23)22-12-10-14(11-13-22)17-8-9-18(25-17)15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3
InChIKeyANFGPUZVSGOOSK-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.58
Rot. Bonds2

About tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139530024) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID139530024
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Nametert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C20H22FNO2S/c1-20(2,3)24-19(23)22-12-10-14(11-13-22)17-8-9-18(25-17)15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3
InChIKeyANFGPUZVSGOOSK-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
CID 53420459
(E)-N-(cyclopropylmethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 75363602
Methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
CID 18364738
Propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
CID 18364761
1-Methoxycarbonyl-3-(R)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(R)-(3-thienyl)pyrrolidine
CID 20694319
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 24961735
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 24962099
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 57639217
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperidine-1-carboxylate
CID 58817767
(E)-3-[4-(2-fluorophenyl)thiophen-2-yl]-1-piperidin-1-ylbut-2-en-1-one
CID 59149610
Tert-butyl 2-[2-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474323
Tert-butyl 2-(4-fluorophenyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139530024) is tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3ccccc3F)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ANFGPUZVSGOOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-20(2,3)24-19(23)22-12-10-14(11-13-22)17-8-9-18(25-17)15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139530024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).